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Geometry for C6H5NO (nitrosobenzene) 1A' CS

1910171554
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H INChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5941 0.0000   0.5513 -0.2214 0.0000
C2 -1.0522 -0.3235 0.0000   -0.6923 -0.8559 0.0000
C3 -0.7632 -1.6760 0.0000   -1.8397 -0.0838 0.0000
C4 0.5650 -2.1085 0.0000   -1.7461 1.3099 0.0000
C5 1.6089 -1.1899 0.0000   -0.5048 1.9364 0.0000
C6 1.3254 0.1692 0.0000   0.6508 1.1669 0.0000
N7 -0.1857 2.0227 0.0000   1.8078 -0.9260 0.0000
O8 -1.3368 2.3989 0.0000   1.7282 -2.1343 0.0000
H9 -2.0681 0.0450 0.0000   -0.7287 -1.9360 0.0000
H10 -1.5650 -2.4021 0.0000   -2.8123 -0.5574 0.0000
H11 0.7821 -3.1684 0.0000   -2.6489 1.9063 0.0000
H12 2.6343 -1.5328 0.0000   -0.4410 3.0157 0.0000
H13 2.1075 0.9163 0.0000   1.6356 1.6144 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3961 2.3950 2.7610 2.4024 1.3919 1.4406 2.2459 2.1398 3.3804 3.8430 3.3858 2.1320
C2 1.3961 1.3830 2.4086 2.7986 2.4281 2.5011 2.7373 1.0807 2.1410 3.3850 3.8798 3.3943
C3 2.3950 1.3830 1.3969 2.4214 2.7870 3.7435 4.1151 2.1598 1.0817 2.1483 3.4006 3.8680
C4 2.7610 2.4086 1.3969 1.3904 2.4012 4.1988 4.8922 3.4016 2.1502 1.0819 2.1479 3.3954
C5 2.4024 2.7986 2.4214 1.3904 1.3884 3.6799 4.6429 3.8788 3.3975 2.1443 1.0812 2.1645
C6 1.3919 2.4281 2.7870 2.4012 1.3884 2.3915 3.4726 3.3958 3.8686 3.3815 2.1471 1.0816
N7 1.4406 2.5011 3.7435 4.1988 3.6799 2.3915 1.2109 2.7303 4.6348 5.2806 4.5381 2.5462
O8 2.2459 2.7373 4.1151 4.8922 4.6429 3.4726 1.2109 2.4649 4.8065 5.9569 5.5882 3.7498
H9 2.1398 1.0807 2.1598 3.4016 3.8788 3.3958 2.7303 2.4649 2.4984 4.2953 4.9601 4.2656
H10 3.3804 2.1410 1.0817 2.1502 3.3975 3.8686 4.6348 4.8065 2.4984 2.4690 4.2884 4.9497
H11 3.8430 3.3850 2.1483 1.0819 2.1443 3.3815 5.2806 5.9569 4.2953 2.4690 2.4710 4.2944
H12 3.3858 3.8798 3.4006 2.1479 1.0812 2.1471 4.5381 5.5882 4.9601 4.2884 2.4710 2.5051
H13 2.1320 3.3943 3.8680 3.3954 2.1645 1.0816 2.5462 3.7498 4.2656 4.9497 4.2944 2.5051
Maximum atom distance is 5.9569Å between atoms O8 and H11.
picture of nitrosobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.033 C1 C6 C5 119.558
C1 N7 O8 115.509 C2 C1 C6 121.132
C2 C1 N7 123.684 C2 C3 C4 120.093
C3 C4 C5 120.619 C4 C5 C6 119.565
C6 C1 N7 115.184
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.968 C1 C6 H13 118.535
C2 C3 H10 120.106 C3 C2 H9 121.999
C3 C4 H11 119.606 C4 C3 H10 119.801
C4 C5 H12 120.165 C5 C4 H11 119.774
C5 C6 H13 121.907 C6 C5 H12 120.270

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.